CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10586_s0 (4764)

Formula C₁₆H₁₆NO₆P

MW 349.28

InChIKey PQNMYMXNEUQFAJ-KVDFDCKENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.6563

PSA 122.74

MR 86.8213

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.36673

PM7_Total_Energy_ev -4317.25567

PM7_Electronic_Energy_ev -31599.64437

PM7_Dipole_Debye 4.23219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 310.93

PM7_COSMO_Volue_cubic_ang 403.7

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 8.591

PM7_Global_Hardness_ev 4.2955

PM7_Global_Softness_ev 0.23280176929344662

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -1.073875

PM7_Electrophilicity_ev 2.7093237399604235

OPENEYE_Name 3-[hydroxy-[[(2-phenylacetyl)amino]methyl]phosphoryl]oxybenzoic acid

SMILES c1ccc(cc1)CC(=O)NCP(=O)(O)Oc2cccc(c2)C(=O)O

Canonical_SMILES O=C(Cc1ccccc1)NC[P@@](=O)(Oc1cccc(c1)C(=O)O)O

InChI 1/C16H16NO6P/c18-15(9-12-5-2-1-3-6-12)17-11-24(21,22)23-14-8-4-7-13(10-14)16(19)20/h1-8,10H,9,11H2,(H,17,18)(H,19,20)(H,21,22)/f/h17,19,21H

InChI_3D 1S/C16H16NO6P/c18-15(9-12-5-2-1-3-6-12)17-11-24(21,22)23-14-8-4-7-13(10-14)16(19)20/h1-8,10H,9,11H2,(H,17,18)(H,19,20)(H,21,22)

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,15,9,16,11,10,12,14,13,17,19,18,21,20,22,23,24/E:(2,3)(5,6)(19,20)(21,22)/F:1,2,3,4,6,7,5,8,15,9,16,11,10,12,14,13,17,19,21,18,22,20,23,24/E:(2,3)(5,6)/rA:40cCCCCCCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;;s11s14;;s14s16;d13;d14;;s13;;s12;s16d20s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;2.3935,8.3906,0;2.3906,9.3906,0;-.8675,1.5027,0;.8675,1.5027,0;1.523,7.888,0;.6555,9.3905,0;1.526,9.8931,0;0,2.0104,0;.6495,8.3854,0;1.5274,10.8931,0;0,4.0104,0;0,3.0104,0;-.866,5.5104,0;-.866,4.5104,0;2.3942,11.3919,0;.866,4.5104,0;.134,6.5104,0;.6621,11.3944,0;-1.866,6.5104,0;-.866,7.5104,0;-.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.8269,8.1412,0;2.8236,9.6406,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5244,7.388,0;.2232,9.6418,0;-.5,3.0104,0;.5,3.0104,0;-1.366,5.5104,0;-.366,5.5104,0;-1.299,4.2604,0;.6629,11.8944,0;-2.116,6.9434,0;

Duplicates ChEBI10586_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10586_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10586_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10586_s0.sdf

Formula	C₁₆H₁₆NO₆P
MW	349.28
InChIKey	PQNMYMXNEUQFAJ-KVDFDCKENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.6563
PSA	122.74
MR	86.8213
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.36673
PM7_Total_Energy_ev	-4317.25567
PM7_Electronic_Energy_ev	-31599.64437
PM7_Dipole_Debye	4.23219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	310.93
PM7_COSMO_Volue_cubic_ang	403.7
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	8.591
PM7_Global_Hardness_ev	4.2955
PM7_Global_Softness_ev	0.23280176929344662
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-1.073875
PM7_Electrophilicity_ev	2.7093237399604235
OPENEYE_Name	3-[hydroxy-[[(2-phenylacetyl)amino]methyl]phosphoryl]oxybenzoic acid
SMILES	c1ccc(cc1)CC(=O)NCP(=O)(O)Oc2cccc(c2)C(=O)O
Canonical_SMILES	O=C(Cc1ccccc1)NC[P@@](=O)(Oc1cccc(c1)C(=O)O)O
InChI	1/C16H16NO6P/c18-15(9-12-5-2-1-3-6-12)17-11-24(21,22)23-14-8-4-7-13(10-14)16(19)20/h1-8,10H,9,11H2,(H,17,18)(H,19,20)(H,21,22)/f/h17,19,21H
InChI_3D	1S/C16H16NO6P/c18-15(9-12-5-2-1-3-6-12)17-11-24(21,22)23-14-8-4-7-13(10-14)16(19)20/h1-8,10H,9,11H2,(H,17,18)(H,19,20)(H,21,22)
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,15,9,16,11,10,12,14,13,17,19,18,21,20,22,23,24/E:(2,3)(5,6)(19,20)(21,22)/F:1,2,3,4,6,7,5,8,15,9,16,11,10,12,14,13,17,19,21,18,22,20,23,24/E:(2,3)(5,6)/rA:40cCCCCCCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;s10;;s11s14;;s14s16;d13;d14;;s13;;s12;s16d20s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;2.3935,8.3906,0;2.3906,9.3906,0;-.8675,1.5027,0;.8675,1.5027,0;1.523,7.888,0;.6555,9.3905,0;1.526,9.8931,0;0,2.0104,0;.6495,8.3854,0;1.5274,10.8931,0;0,4.0104,0;0,3.0104,0;-.866,5.5104,0;-.866,4.5104,0;2.3942,11.3919,0;.866,4.5104,0;.134,6.5104,0;.6621,11.3944,0;-1.866,6.5104,0;-.866,7.5104,0;-.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.8269,8.1412,0;2.8236,9.6406,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.5244,7.388,0;.2232,9.6418,0;-.5,3.0104,0;.5,3.0104,0;-1.366,5.5104,0;-.366,5.5104,0;-1.299,4.2604,0;.6629,11.8944,0;-2.116,6.9434,0;
Duplicates	ChEBI10586_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10586_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10586_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10586_s0.sdf